U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf8FeTe6 by Materials Project
Abstract
Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Femore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-623814
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Hf8FeTe6; Fe-Hf-Te
- OSTI Identifier:
- 1278219
- DOI:
- https://doi.org/10.17188/1278219
Citation Formats
The Materials Project. Materials Data on Hf8FeTe6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278219.
The Materials Project. Materials Data on Hf8FeTe6 by Materials Project. United States. doi:https://doi.org/10.17188/1278219
The Materials Project. 2020.
"Materials Data on Hf8FeTe6 by Materials Project". United States. doi:https://doi.org/10.17188/1278219. https://www.osti.gov/servlets/purl/1278219. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278219,
title = {Materials Data on Hf8FeTe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Fe is bonded in a 7-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing TeHf6 pentagonal pyramids. In the third Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms.},
doi = {10.17188/1278219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}